3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine

C18H16F3N9 — CID 139358421

About 3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine

3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (PubChem CID 139358421) has the molecular formula C18H16F3N9 and a molecular weight of 415.38 g/mol. Its IUPAC name is 3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.

Molecular Properties

• Compound Name: 3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
• PubChem CID: 139358421
• Molecular Formula: C18H16F3N9
• Molecular Weight: 415.38 g/mol
• Exact Mass: 415.15
• IUPAC Name: 3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
• SMILES: FC(F)(F)c1cn2c(-c3nccc(N4CCCC(c5ncn[nH]5)C4)n3)cnc2cn1
• InChI: InChI=1S/C18H16F3N9/c19-18(20,21)13-9-30-12(6-24-15(30)7-23-13)17-22-4-3-14(27-17)29-5-1-2-11(8-29)16-25-10-26-28-16/h3-4,6-7,9-11H,1-2,5,8H2,(H,25,26,28)
• InChIKey: AQSHABVGCKVESK-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.38
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?

The IUPAC name of 3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (CID 139358421) is 3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.

What is the SMILES notation for 3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?

The canonical SMILES for 3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is FC(F)(F)c1cn2c(-c3nccc(N4CCCC(c5ncn[nH]5)C4)n3)cnc2cn1.

What is the InChIKey of 3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?

The InChIKey is AQSHABVGCKVESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N9/c19-18(20,21)13-9-30-12(6-24-15(30)7-23-13)17-22-4-3-14(27-17)29-5-1-2-11(8-29)16-25-10-26-28-16/h3-4,6-7,9-11H,1-2,5,8H2,(H,25,26,28).

What are the key properties of 3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?

3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine has a molecular weight of 415.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is sourced from PubChem (CID 139358421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).